MMsINC Database Search


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MMsINC code: MMs01910540

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O\N=C/1\CCCC\1c1ncccc1

InChI:

InChI=1/C10H12N2O/c13-12-10-6-3-4-8(10)9-5-1-2-7-11-9/h1-2,5,7-8,13H,3-4,6H2/b12-10-/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7809 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -0.77012	SlogP: 2.1793	Reactive groups: 0

Topological Properties
Globularity: 0.220737	Sterimol/B1: 2.4614	Sterimol/B2: 3.82964	Sterimol/B3: 4.63592
Sterimol/B4: 4.66981	Sterimol/L: 10.8594

Surface and Volume Properties
Accessible surface: 374.448	Positive charged surface: 259.541	Negative charged surface: 114.907	Volume: 178.5
Hydrophobic surface: 293.639	Hydrophilic surface: 80.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.